GENERAL INFO

Title: 000115601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 N 2 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -575.819680757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6801 -0.3099 -3.1055 4.1138

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5483 -77.0690 -80.8543 -2.0747 8.8944 0.8835

JOB |

Energies

Energy Value Units
SCF Done: -575.819661397 Eh
Zero-point correction 0.270804 Eh
Thermal correction to Energy 0.283951 Eh
Thermal correction to Enthalpy 0.284895 Eh
Thermal correction to Gibbs Free Energy 0.230774 Eh
Sum of electronic and zero-point Energies -575.548857 Eh
Sum of electronic and thermal Energies -575.535710 Eh
Sum of electronic and thermal Enthalpies -575.534766 Eh
Sum of electronic and thermal Free Energies -575.588887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6436 -0.5911 -3.0956 4.1134

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1676 -77.0199 -81.3219 -1.1101 9.0747 0.5087

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